Anisotropic charge transport in flavonoids as organic semiconductors

Abstract

A quantum mechanical approach has been used to investigate on the potential for using two naturally occurring flavonoids: quercetin and luteolin as candidates for organic semiconductor. Selection of flavonoids enables to evaluate the effects of hydroxyl group structural features. The relationship between molecular packing and charge transport in flavonoids is presented. The calculated results indicate that quercetin should be an ideal candidate as high-performance p-type organic semiconductor material, while luteolin is predicted as n-type organic semiconductor material. The predicted maximum electron mobility value of quercetin is 0.075 cm² V⁻¹ s⁻¹, which appears at the orientation angle near 91°/271° of conducting channel on the reference planes b–c. Theoretical investigation of natural semiconductors is helpful for designing higher performance electronic materials used in biochemical and industrial field to replace expensive and rare organic materials.

Keywords:

• flavonoid
• anisotropic
• organic semiconductor
• charge transport

Acknowledgements

Much thanks to Prof. Keli Han for his help and for providing the anisotropic charge transport calculation codes.